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Description:

Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available.

Homepage:

http://www.bioinformatics.org/ghemical/

License:

GPL-2

Versions

Metadata

Description

• Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available.

Maintainers

• Gentoo Chemistry Project (sci-chemistry@gentoo.org) - Type: project

<pkgmetadata>
	<maintainer type="project">
		<email>sci-chemistry@gentoo.org</email>
		<name>Gentoo Chemistry Project</name>
	</maintainer>
	<longdescription>
	Ghemical supports both quantum-mechanics (semi-empirical and ab initio) models
	and molecular mechanics models (there is an experimental Tripos 5.2-like force
	field for organic molecules). Also a tool for reduced protein models is
	included. Geometry optimization, molecular dynamics and a large set of
	visualization tools are currently available.
	</longdescription>
</pkgmetadata>

Lint Warnings

• [Warning] Missing md5-cache for version 1.0.0-r1. Run 'ebuild <ebuild_file> manifest' or 'egencache' to generate it.

Files

• gcc-4.3.patch

Manifest